EDCS butadiene tests

Paul Hockett,

13/05/22 v2

Looking at MCFs - quick comparison plot at bottom of page).

Data files from expt.(from Felix, 26/01/22): experimentally extracted DCS from one of our datasets, assuming a Up of 37.5eV and three different return energies of 1.2Up, 1.6Up, and 2.0Up, corresponding to scattering energies of 45eV, 60eV, and 75eV, respectively.

Data files for atomic scattering (from Felix, 26/01/22): ELESPA calculations for the C and H atoms and the three relevant energies. The columns are: scattering angle | real part of C scattering amplitude | imaginary part of C scattering amplitude | real part of H scattering amplitude | imaginary part of H scattering amplitude.


07/03/22 v1

Based on "EDCS $N_2$ Tests", 27/09/19, ePSproc_EDCS_N2_multiE_270919_dist.ipynb, see https://osf.io/nhdkf/

Basic read + plot for EDCS data using epsproc & Xarray.

(Note that only the dev brach of epsproc currently has the EDCS IO code required here.)

Basic IO

Quick plots

Note plots are interactive - mouse-over for details.

Raw outputs

Log10 scaled plots

MCFs

Following eqn. 2 in Ito et. al.

$MCF = (\sigma - \sigma_{A})/\sigma_{A}$

Where $\sigma_{A}$ is the (incoherent) sum of the atomic DCSs.

Ito, Y. et al. (2017) ‘Extraction of geometrical structure of ethylene molecules by laser-induced electron diffraction combined with ab initio scattering calculations’, Physical Review A, 96(5), p. 053414. doi:10.1103/PhysRevA.96.053414.

Atomic DCS data (ELESPA)

Data files for atomic scattering (from Felix, 26/01/22): ELESPA calculations for the C and H atoms and the three relevant energies. The columns are: scattering angle | real part of C scattering amplitude | imaginary part of C scattering amplitude | real part of H scattering amplitude | imaginary part of H scattering amplitude.

TODO: these are amplitudes, so need to abs^2 and maybe renorm to match ePS DCS (angs^2).

Try MCS with interp & subtraction...

Experimental data

Data files from expt.(from Felix, 26/01/22): experimentally extracted DCS from one of our datasets, assuming a Up of 37.5eV and three different return energies of 1.2Up, 1.6Up, and 2.0Up, corresponding to scattering energies of 45eV, 60eV, and 75eV, respectively.

MCS expt

As above, but with scale factor for exp data. Should also be squared?

Rough comparison (no fitting)

Versions